[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate

C14H10NO5- — CID 86699962

IUPAC[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate
SMILESCc1c(-c2ccc3c(c2)OCO3)ccnc1OC(=O)[O-]
InChIInChI=1S/C14H11NO5/c1-8-10(4-5-15-13(8)20-14(16)17)9-2-3-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H,16,17)/p-1
InChIKeySQKFVTMRKVJTKD-UHFFFAOYSA-M
MW272.24 g/mol
LogP1.51
Rot. Bonds2

About [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate

[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate (PubChem CID 86699962) has the molecular formula C14H10NO5- and a molecular weight of 272.24 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate
PubChem CID86699962
Molecular FormulaC14H10NO5-
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate
SMILESCc1c(-c2ccc3c(c2)OCO3)ccnc1OC(=O)[O-]
InChIInChI=1S/C14H11NO5/c1-8-10(4-5-15-13(8)20-14(16)17)9-2-3-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H,16,17)/p-1
InChIKeySQKFVTMRKVJTKD-UHFFFAOYSA-M
XLogP1.51
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
4-(1,3-benzodioxol-5-yl)-3-isocyanatopyridine
CID 83919410
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate (CID 86699962) is [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate is Cc1c(-c2ccc3c(c2)OCO3)ccnc1OC(=O)[O-].
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate?
The InChIKey is SQKFVTMRKVJTKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO5/c1-8-10(4-5-15-13(8)20-14(16)17)9-2-3-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H,16,17)/p-1.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate?
[4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate has a molecular weight of 272.24 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-3-methyl-2-pyridinyl] carbonate is sourced from PubChem (CID 86699962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).